REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k1k_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGA LVQPGGSLRL ScAASGFPVN RYSMRWYRQA PGKEREWVAG DATA SEQUENCE MSAGDRSSYE DSVKGRFTIS RDDARNTVYL QLKPEDTAVY YcNVNVGFXX DATA SEQUENCE EYWGQGTQVT VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.971 176.000 -0.048 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 V N 3.264 123.090 119.914 -0.147 0.000 2.479 2 V HA 0.154 4.274 4.120 -0.000 0.000 0.281 2 V C 0.115 176.075 176.094 -0.223 0.000 1.031 2 V CA 0.874 62.989 62.300 -0.309 0.000 1.038 2 V CB 0.852 32.088 31.823 -0.980 0.000 0.981 2 V HN 0.142 nan 8.190 nan 0.000 0.478 3 Q N 4.707 124.469 119.800 -0.064 0.000 2.379 3 Q HA 0.723 5.063 4.340 -0.000 0.000 0.278 3 Q C -1.525 174.508 176.000 0.055 0.000 1.068 3 Q CA -0.777 55.031 55.803 0.008 0.000 0.816 3 Q CB 3.049 31.799 28.738 0.020 0.000 1.387 3 Q HN 0.581 nan 8.270 nan 0.000 0.413 4 L N 1.296 122.563 121.223 0.073 0.000 2.408 4 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 4 L C -1.124 175.788 176.870 0.071 0.000 0.986 4 L CA -1.043 53.839 54.840 0.069 0.000 0.820 4 L CB 2.240 44.341 42.059 0.071 0.000 1.303 4 L HN 0.303 nan 8.230 nan 0.000 0.411 5 V N 1.575 121.517 119.914 0.047 0.000 2.482 5 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 5 V C -0.570 175.568 176.094 0.073 0.000 1.026 5 V CA -0.735 61.603 62.300 0.064 0.000 0.856 5 V CB 1.842 33.695 31.823 0.050 0.000 1.001 5 V HN 0.670 nan 8.190 nan 0.000 0.424 6 E N 2.509 122.776 120.200 0.112 0.000 2.313 6 E HA 0.764 5.114 4.350 -0.000 0.000 0.272 6 E C -0.008 176.679 176.600 0.145 0.000 1.038 6 E CA -0.194 56.314 56.400 0.179 0.000 0.863 6 E CB 1.647 31.501 29.700 0.257 0.000 1.060 6 E HN 0.891 nan 8.360 nan 0.000 0.402 7 S N -0.209 115.587 115.700 0.160 0.000 2.625 7 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 7 S C 0.562 175.204 174.600 0.070 0.000 1.161 7 S CA -0.368 57.889 58.200 0.096 0.000 0.820 7 S CB 1.651 64.896 63.200 0.075 0.000 1.137 7 S HN 0.889 nan 8.310 nan 0.000 0.470 8 G N -0.236 108.579 108.800 0.025 0.000 2.278 8 G HA2 0.059 4.019 3.960 -0.000 0.000 0.210 8 G HA3 0.059 4.019 3.960 -0.000 0.000 0.210 8 G C 0.756 175.622 174.900 -0.057 0.000 1.000 8 G CA 0.103 45.191 45.100 -0.020 0.000 0.635 8 G HN 1.722 nan 8.290 nan 0.000 0.495 9 G N 0.517 109.289 108.800 -0.046 0.000 2.464 9 G HA2 0.598 4.558 3.960 -0.000 0.000 0.231 9 G HA3 0.598 4.558 3.960 -0.000 0.000 0.231 9 G C 0.281 175.156 174.900 -0.043 0.000 1.267 9 G CA 1.694 46.761 45.100 -0.056 0.000 0.863 9 G HN 1.968 nan 8.290 nan 0.000 0.559 10 A N 1.079 123.870 122.820 -0.048 0.000 2.490 10 A HA 0.534 4.854 4.320 -0.000 0.000 0.292 10 A C -0.968 176.600 177.584 -0.027 0.000 1.047 10 A CA -0.741 51.277 52.037 -0.032 0.000 0.632 10 A CB 0.673 19.651 19.000 -0.037 0.000 1.323 10 A HN 1.608 nan 8.150 nan 0.000 0.448 11 L N 0.799 122.012 121.223 -0.017 0.000 2.416 11 L HA 0.640 4.980 4.340 -0.000 0.000 0.272 11 L C -0.160 176.697 176.870 -0.021 0.000 1.161 11 L CA 0.431 55.264 54.840 -0.012 0.000 0.845 11 L CB 1.073 43.128 42.059 -0.006 0.000 1.119 11 L HN 1.342 nan 8.230 nan 0.000 0.464 12 V N 5.559 125.462 119.914 -0.018 0.000 2.851 12 V HA 0.422 4.542 4.120 -0.000 0.000 0.307 12 V C -0.863 175.224 176.094 -0.012 0.000 1.129 12 V CA -0.644 61.642 62.300 -0.024 0.000 0.932 12 V CB 2.230 34.028 31.823 -0.042 0.000 1.024 12 V HN 0.967 nan 8.190 nan 0.000 0.426 13 Q N 5.980 125.773 119.800 -0.012 0.000 2.354 13 Q HA 0.546 4.886 4.340 -0.000 0.000 0.244 13 Q C -2.559 173.440 176.000 -0.003 0.000 0.969 13 Q CA -1.864 53.936 55.803 -0.006 0.000 0.885 13 Q CB 0.378 29.112 28.738 -0.007 0.000 1.241 13 Q HN 0.508 nan 8.270 nan 0.000 0.461 14 P HA -0.004 nan 4.420 nan 0.000 0.266 14 P C 0.619 177.920 177.300 0.001 0.000 1.195 14 P CA 1.263 64.367 63.100 0.006 0.000 0.768 14 P CB 0.535 32.239 31.700 0.007 0.000 0.838 15 G N 1.374 110.176 108.800 0.003 0.000 2.299 15 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.237 15 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.237 15 G C 0.733 175.629 174.900 -0.006 0.000 1.027 15 G CA -0.027 45.072 45.100 -0.001 0.000 0.619 15 G HN 0.896 nan 8.290 nan 0.000 0.513 16 G N -0.033 108.760 108.800 -0.011 0.000 2.744 16 G HA2 0.463 4.423 3.960 -0.000 0.000 0.257 16 G HA3 0.463 4.423 3.960 -0.000 0.000 0.257 16 G C 0.136 175.017 174.900 -0.032 0.000 1.244 16 G CA 1.090 46.177 45.100 -0.023 0.000 0.916 16 G HN 1.072 nan 8.290 nan 0.000 0.564 17 S N -1.416 114.254 115.700 -0.050 0.000 2.568 17 S HA 0.726 5.196 4.470 -0.000 0.000 0.293 17 S C -1.089 173.448 174.600 -0.104 0.000 1.089 17 S CA -0.387 57.769 58.200 -0.074 0.000 0.945 17 S CB 1.781 64.941 63.200 -0.066 0.000 1.077 17 S HN 0.675 nan 8.310 nan 0.000 0.485 18 L N 1.853 122.983 121.223 -0.155 0.000 2.653 18 L HA 0.612 4.952 4.340 -0.000 0.000 0.257 18 L C -1.337 175.388 176.870 -0.242 0.000 0.969 18 L CA -0.310 54.420 54.840 -0.183 0.000 0.869 18 L CB 1.978 43.917 42.059 -0.200 0.000 1.439 18 L HN 0.723 nan 8.230 nan 0.000 0.414 19 R N 3.521 123.900 120.500 -0.203 0.000 2.513 19 R HA 0.810 5.150 4.340 -0.000 0.000 0.301 19 R C -1.816 174.380 176.300 -0.174 0.000 0.968 19 R CA -0.588 55.390 56.100 -0.203 0.000 0.872 19 R CB 1.220 31.442 30.300 -0.131 0.000 1.177 19 R HN 0.720 nan 8.270 nan 0.000 0.444 20 L N 2.245 123.312 121.223 -0.259 0.000 2.344 20 L HA 0.549 4.889 4.340 -0.000 0.000 0.272 20 L C -0.184 176.742 176.870 0.093 0.000 1.035 20 L CA -0.887 53.840 54.840 -0.188 0.000 0.807 20 L CB 2.114 43.855 42.059 -0.531 0.000 1.237 20 L HN 0.629 nan 8.230 nan 0.000 0.442 21 S N 0.245 116.087 115.700 0.237 0.000 2.536 21 S HA 0.414 4.884 4.470 -0.000 0.000 0.298 21 S C -1.081 173.713 174.600 0.323 0.000 1.083 21 S CA -0.532 57.831 58.200 0.271 0.000 0.995 21 S CB 1.903 65.213 63.200 0.184 0.000 1.058 21 S HN 0.691 nan 8.310 nan 0.000 0.488 22 c N 3.768 122.462 118.600 0.156 0.000 2.386 22 c HA 0.779 5.349 4.570 -0.000 0.000 0.318 22 c C 0.310 174.350 174.090 -0.084 0.000 1.128 22 c CA -0.605 55.722 56.329 -0.003 0.000 1.438 22 c CB -1.530 40.827 42.510 -0.255 0.000 1.987 22 c HN 0.929 nan 8.230 nan 0.000 0.426 23 A N 4.793 127.585 122.820 -0.046 0.000 2.354 23 A HA 0.714 5.034 4.320 -0.000 0.000 0.281 23 A C 0.365 177.903 177.584 -0.077 0.000 1.174 23 A CA 0.146 52.140 52.037 -0.071 0.000 0.828 23 A CB 0.336 19.315 19.000 -0.035 0.000 1.099 23 A HN 1.620 nan 8.150 nan 0.000 0.516 24 A N 2.469 125.201 122.820 -0.147 0.000 2.317 24 A HA 0.729 5.048 4.320 -0.000 0.000 0.327 24 A C 0.181 177.600 177.584 -0.276 0.000 1.178 24 A CA -0.251 51.660 52.037 -0.210 0.000 0.817 24 A CB 0.978 19.710 19.000 -0.446 0.000 1.189 24 A HN 1.211 nan 8.150 nan 0.000 0.489 25 S N 0.780 116.374 115.700 -0.177 0.000 2.542 25 S HA 0.666 5.136 4.470 -0.000 0.000 0.293 25 S C 0.765 175.316 174.600 -0.083 0.000 1.089 25 S CA 0.642 58.753 58.200 -0.148 0.000 0.961 25 S CB 1.242 64.402 63.200 -0.067 0.000 1.062 25 S HN 2.504 nan 8.310 nan 0.000 0.483 26 G N 2.099 110.852 108.800 -0.077 0.000 2.213 26 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.236 26 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.236 26 G C -0.118 174.851 174.900 0.115 0.000 0.991 26 G CA 0.430 45.540 45.100 0.018 0.000 0.629 26 G HN 1.690 nan 8.290 nan 0.000 0.517 27 F N -1.385 118.514 119.950 -0.086 0.000 2.693 27 F HA 0.754 5.281 4.527 -0.000 0.000 0.309 27 F C -3.071 172.747 175.800 0.030 0.000 1.129 27 F CA -2.672 55.314 58.000 -0.024 0.000 0.948 27 F CB 0.987 39.902 39.000 -0.141 0.000 1.315 27 F HN -0.032 nan 8.300 nan 0.000 0.447 28 P HA 0.261 nan 4.420 nan 0.000 0.292 28 P C 0.618 177.978 177.300 0.100 0.000 1.326 28 P CA -0.335 62.743 63.100 -0.038 0.000 0.787 28 P CB 1.692 33.424 31.700 0.054 0.000 0.903 29 V N 2.470 122.314 119.914 -0.117 0.000 2.636 29 V HA -0.252 3.868 4.120 -0.000 0.000 0.258 29 V C 1.675 177.848 176.094 0.131 0.000 1.092 29 V CA 2.219 64.558 62.300 0.064 0.000 1.110 29 V CB -1.172 30.612 31.823 -0.066 0.000 0.685 29 V HN 0.663 nan 8.190 nan 0.000 0.481 30 N N -0.648 118.095 118.700 0.072 0.000 2.268 30 N HA 0.003 4.743 4.740 -0.000 0.000 0.204 30 N C 1.320 176.833 175.510 0.006 0.000 1.124 30 N CA 0.115 53.190 53.050 0.042 0.000 0.838 30 N CB 0.054 38.552 38.487 0.018 0.000 0.994 30 N HN 0.268 nan 8.380 nan 0.000 0.489 31 R N -0.698 119.804 120.500 0.004 0.000 2.446 31 R HA 0.236 4.576 4.340 -0.000 0.000 0.254 31 R C -0.652 175.362 176.300 -0.476 0.000 0.918 31 R CA 0.051 56.014 56.100 -0.227 0.000 1.069 31 R CB 0.243 30.371 30.300 -0.287 0.000 1.194 31 R HN 0.219 nan 8.270 nan 0.000 0.534 32 Y N 0.182 120.535 120.300 0.090 0.000 2.477 32 Y HA 0.228 4.778 4.550 -0.000 0.000 0.347 32 Y C 0.356 176.283 175.900 0.044 0.000 0.981 32 Y CA -1.151 56.976 58.100 0.046 0.000 1.033 32 Y CB 1.625 40.093 38.460 0.013 0.000 1.245 32 Y HN -0.119 nan 8.280 nan 0.000 0.455 33 S N 3.003 118.795 115.700 0.153 0.000 2.572 33 S HA 0.601 5.071 4.470 -0.000 0.000 0.279 33 S C -0.389 174.268 174.600 0.095 0.000 1.341 33 S CA -0.459 57.802 58.200 0.101 0.000 1.043 33 S CB 0.544 63.779 63.200 0.057 0.000 0.887 33 S HN 0.659 nan 8.310 nan 0.000 0.516 34 M N 1.581 121.233 119.600 0.087 0.000 2.593 34 M HA 0.551 5.031 4.480 -0.000 0.000 0.290 34 M C -0.415 175.929 176.300 0.073 0.000 1.244 34 M CA -0.504 54.825 55.300 0.047 0.000 0.857 34 M CB 2.771 35.395 32.600 0.039 0.000 1.738 34 M HN 0.697 nan 8.290 nan 0.000 0.461 35 R N 0.034 120.557 120.500 0.038 0.000 2.698 35 R HA 0.526 4.866 4.340 -0.000 0.000 0.275 35 R C -2.172 174.194 176.300 0.111 0.000 1.001 35 R CA -0.595 55.623 56.100 0.197 0.000 0.896 35 R CB 2.283 32.799 30.300 0.359 0.000 1.218 35 R HN 0.602 nan 8.270 nan 0.000 0.462 36 W N 1.582 123.030 121.300 0.246 0.000 2.520 36 W HA 0.472 5.132 4.660 0.000 0.000 0.323 36 W C -0.529 176.161 176.519 0.286 0.000 1.062 36 W CA -0.174 57.358 57.345 0.311 0.000 1.215 36 W CB 0.977 30.581 29.460 0.240 0.000 1.340 36 W HN 0.408 nan 8.180 nan 0.000 0.516 37 Y N 1.393 122.044 120.300 0.584 0.000 2.630 37 Y HA 0.663 5.213 4.550 0.000 0.000 0.337 37 Y C 0.335 176.444 175.900 0.348 0.000 1.051 37 Y CA -1.493 56.888 58.100 0.468 0.000 1.121 37 Y CB 2.054 40.878 38.460 0.607 0.000 1.299 37 Y HN 0.337 nan 8.280 nan 0.000 0.498 38 R N 0.774 121.441 120.500 0.279 0.000 2.774 38 R HA 0.626 4.966 4.340 -0.000 0.000 0.272 38 R C -1.928 174.423 176.300 0.085 0.000 1.000 38 R CA -1.170 54.901 56.100 -0.048 0.000 0.906 38 R CB 2.256 32.108 30.300 -0.746 0.000 1.227 38 R HN 0.676 nan 8.270 nan 0.000 0.468 39 Q N 1.631 121.471 119.800 0.068 0.000 2.295 39 Q HA 0.514 4.854 4.340 -0.000 0.000 0.259 39 Q C -1.505 174.517 176.000 0.037 0.000 0.966 39 Q CA -0.540 55.312 55.803 0.082 0.000 0.763 39 Q CB 2.260 31.079 28.738 0.135 0.000 1.283 39 Q HN 0.838 nan 8.270 nan 0.000 0.445 40 A N 4.590 127.422 122.820 0.019 0.000 2.322 40 A HA 0.651 4.971 4.320 -0.000 0.000 0.269 40 A C -2.387 175.214 177.584 0.028 0.000 1.094 40 A CA -1.265 50.787 52.037 0.024 0.000 0.807 40 A CB 0.056 19.069 19.000 0.023 0.000 1.047 40 A HN 0.579 nan 8.150 nan 0.000 0.487 41 P HA 0.354 nan 4.420 nan 0.000 0.271 41 P C 1.022 178.332 177.300 0.018 0.000 1.220 41 P CA 1.542 64.656 63.100 0.022 0.000 0.768 41 P CB 0.962 32.675 31.700 0.022 0.000 0.848 42 G N 2.724 111.532 108.800 0.013 0.000 2.527 42 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 42 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 42 G C 0.213 175.119 174.900 0.011 0.000 1.177 42 G CA -0.214 44.892 45.100 0.011 0.000 0.695 42 G HN 0.540 nan 8.290 nan 0.000 0.517 43 K N 1.286 121.696 120.400 0.016 0.000 2.117 43 K HA 0.534 4.854 4.320 -0.000 0.000 0.240 43 K C 0.243 176.855 176.600 0.021 0.000 1.031 43 K CA -0.406 55.894 56.287 0.020 0.000 0.909 43 K CB 0.756 33.271 32.500 0.025 0.000 1.097 43 K HN 0.455 nan 8.250 nan 0.000 0.492 44 E N 1.173 121.390 120.200 0.029 0.000 2.349 44 E HA 0.067 4.417 4.350 -0.000 0.000 0.262 44 E C -0.347 176.287 176.600 0.057 0.000 1.088 44 E CA -0.490 55.929 56.400 0.032 0.000 0.899 44 E CB 0.993 30.720 29.700 0.044 0.000 1.044 44 E HN 0.267 nan 8.360 nan 0.000 0.420 45 R N 2.697 123.229 120.500 0.053 0.000 2.345 45 R HA -0.022 4.318 4.340 -0.000 0.000 0.331 45 R C -0.166 176.295 176.300 0.268 0.000 1.067 45 R CA 0.041 56.209 56.100 0.113 0.000 0.962 45 R CB 0.138 30.415 30.300 -0.038 0.000 0.987 45 R HN 0.523 nan 8.270 nan 0.000 0.451 46 E N 4.257 124.617 120.200 0.267 0.000 2.214 46 E HA 0.042 4.392 4.350 -0.000 0.000 0.274 46 E C -1.071 175.691 176.600 0.269 0.000 0.977 46 E CA -1.013 55.553 56.400 0.277 0.000 0.827 46 E CB 0.831 30.620 29.700 0.148 0.000 1.130 46 E HN 0.566 nan 8.360 nan 0.000 0.394 47 W N 4.139 125.359 121.300 -0.133 0.000 2.251 47 W HA 0.163 4.823 4.660 -0.000 0.000 0.327 47 W C -0.360 176.049 176.519 -0.184 0.000 1.361 47 W CA -0.071 56.908 57.345 -0.610 0.000 1.234 47 W CB 0.866 30.005 29.460 -0.535 0.000 1.212 47 W HN 0.396 nan 8.180 nan 0.000 0.557 48 V N 4.874 124.309 119.914 -0.798 0.000 2.721 48 V HA 0.466 4.586 4.120 -0.000 0.000 0.236 48 V C 0.800 176.315 176.094 -0.965 0.000 1.116 48 V CA 1.009 62.959 62.300 -0.584 0.000 1.148 48 V CB -0.577 31.247 31.823 0.002 0.000 0.886 48 V HN 0.717 nan 8.190 nan 0.000 0.490 49 A N -1.304 121.055 122.820 -0.769 0.000 2.602 49 A HA 0.872 5.192 4.320 -0.000 0.000 0.290 49 A C -0.457 177.154 177.584 0.045 0.000 1.114 49 A CA 0.079 51.824 52.037 -0.487 0.000 0.683 49 A CB 1.653 20.610 19.000 -0.072 0.000 1.281 49 A HN 0.652 nan 8.150 nan 0.000 0.416 50 G N -0.771 108.106 108.800 0.129 0.000 2.677 50 G HA2 0.636 4.596 3.960 -0.000 0.000 0.291 50 G HA3 0.636 4.596 3.960 -0.000 0.000 0.291 50 G C -0.831 174.129 174.900 0.100 0.000 1.435 50 G CA 0.221 45.475 45.100 0.258 0.000 0.826 50 G HN 1.145 nan 8.290 nan 0.000 0.491 51 M N -0.487 119.182 119.600 0.114 0.000 2.631 51 M HA 0.474 4.954 4.480 -0.000 0.000 0.279 51 M C 1.605 177.950 176.300 0.076 0.000 1.179 51 M CA 0.126 55.477 55.300 0.084 0.000 1.222 51 M CB 1.257 33.921 32.600 0.106 0.000 1.709 51 M HN 0.672 nan 8.290 nan 0.000 0.678 52 S N 0.204 115.919 115.700 0.026 0.000 2.412 52 S HA 0.210 4.680 4.470 -0.000 0.000 0.223 52 S C 1.731 176.335 174.600 0.007 0.000 1.048 52 S CA 0.505 58.714 58.200 0.014 0.000 0.954 52 S CB -0.717 62.459 63.200 -0.040 0.000 0.840 52 S HN 0.702 nan 8.310 nan 0.000 0.503 53 A N 1.310 124.131 122.820 0.002 0.000 2.067 53 A HA 0.441 4.761 4.320 -0.000 0.000 0.219 53 A C 2.034 179.631 177.584 0.022 0.000 1.158 53 A CA 1.288 53.327 52.037 0.004 0.000 0.661 53 A CB -1.319 17.681 19.000 0.000 0.000 0.801 53 A HN 1.566 nan 8.150 nan 0.000 0.452 54 G N -0.076 108.746 108.800 0.035 0.000 2.195 54 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 54 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 54 G C 0.575 175.506 174.900 0.051 0.000 0.984 54 G CA 0.914 46.044 45.100 0.050 0.000 0.633 54 G HN 0.754 nan 8.290 nan 0.000 0.525 55 D N -0.026 120.398 120.400 0.040 0.000 2.347 55 D HA 0.088 4.728 4.640 -0.000 0.000 0.215 55 D C 1.090 177.419 176.300 0.048 0.000 0.976 55 D CA 0.597 54.622 54.000 0.040 0.000 0.884 55 D CB 0.149 40.966 40.800 0.029 0.000 0.915 55 D HN 0.543 nan 8.370 nan 0.000 0.526 56 R N -0.512 120.018 120.500 0.051 0.000 2.621 56 R HA 0.571 4.911 4.340 -0.000 0.000 0.284 56 R C -1.150 175.187 176.300 0.061 0.000 0.998 56 R CA -0.521 55.613 56.100 0.057 0.000 0.895 56 R CB 2.394 32.721 30.300 0.045 0.000 1.195 56 R HN -0.141 nan 8.270 nan 0.000 0.450 57 S N 0.398 116.140 115.700 0.070 0.000 2.566 57 S HA 0.675 5.145 4.470 -0.000 0.000 0.298 57 S C -0.992 173.597 174.600 -0.018 0.000 1.083 57 S CA -0.700 57.508 58.200 0.013 0.000 0.978 57 S CB 2.133 65.368 63.200 0.059 0.000 1.073 57 S HN 0.486 nan 8.310 nan 0.000 0.491 58 S N 0.810 116.396 115.700 -0.190 0.000 2.546 58 S HA 0.733 5.203 4.470 -0.000 0.000 0.274 58 S C -1.825 172.562 174.600 -0.355 0.000 1.121 58 S CA -0.615 57.579 58.200 -0.009 0.000 0.887 58 S CB 0.884 64.252 63.200 0.280 0.000 1.094 58 S HN 0.614 nan 8.310 nan 0.000 0.474 59 Y N 0.785 121.179 120.300 0.157 0.000 2.553 59 Y HA 0.389 4.939 4.550 0.000 0.000 0.347 59 Y C 0.224 176.008 175.900 -0.193 0.000 1.019 59 Y CA -1.328 56.669 58.100 -0.172 0.000 1.032 59 Y CB 1.082 39.484 38.460 -0.097 0.000 1.284 59 Y HN 0.725 nan 8.280 nan 0.000 0.466 60 E N 1.031 121.018 120.200 -0.356 0.000 2.373 60 E HA 0.049 4.399 4.350 -0.000 0.000 0.267 60 E C -0.418 176.168 176.600 -0.023 0.000 1.032 60 E CA -0.387 55.958 56.400 -0.092 0.000 0.889 60 E CB 0.922 30.520 29.700 -0.170 0.000 0.984 60 E HN 0.612 nan 8.360 nan 0.000 0.425 61 D N 2.351 122.773 120.400 0.036 0.000 2.149 61 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 61 D C 1.887 178.152 176.300 -0.058 0.000 1.001 61 D CA 2.172 56.176 54.000 0.008 0.000 0.849 61 D CB -0.339 40.477 40.800 0.026 0.000 0.939 61 D HN 0.624 nan 8.370 nan 0.000 0.449 62 S N -0.099 115.553 115.700 -0.081 0.000 2.555 62 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 62 S C 1.804 176.261 174.600 -0.238 0.000 0.978 62 S CA 0.904 59.030 58.200 -0.123 0.000 0.934 62 S CB -0.067 63.076 63.200 -0.095 0.000 0.766 62 S HN 0.257 nan 8.310 nan 0.000 0.533 63 V N -3.379 116.348 119.914 -0.311 0.000 3.502 63 V HA 0.415 4.535 4.120 -0.000 0.000 0.288 63 V C 0.288 176.129 176.094 -0.422 0.000 1.461 63 V CA -0.696 61.256 62.300 -0.579 0.000 1.029 63 V CB -0.532 30.710 31.823 -0.969 0.000 0.843 63 V HN 0.144 nan 8.190 nan 0.000 0.438 64 K N 1.851 122.105 120.400 -0.244 0.000 2.550 64 K HA 0.281 4.601 4.320 -0.000 0.000 0.280 64 K C 1.358 177.817 176.600 -0.234 0.000 0.987 64 K CA 1.283 57.433 56.287 -0.228 0.000 1.048 64 K CB 0.228 32.678 32.500 -0.083 0.000 0.879 64 K HN 0.835 nan 8.250 nan 0.000 0.491 65 G N 2.835 111.473 108.800 -0.269 0.000 2.184 65 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 65 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 65 G C 0.723 175.539 174.900 -0.141 0.000 0.975 65 G CA 0.708 45.703 45.100 -0.175 0.000 0.642 65 G HN 0.721 nan 8.290 nan 0.000 0.536 66 R N -1.642 118.761 120.500 -0.162 0.000 2.435 66 R HA 0.427 4.767 4.340 -0.000 0.000 0.221 66 R C 0.021 176.458 176.300 0.227 0.000 0.885 66 R CA 0.012 56.096 56.100 -0.027 0.000 1.018 66 R CB 0.593 30.841 30.300 -0.088 0.000 1.259 66 R HN 0.234 nan 8.270 nan 0.000 0.597 67 F N 0.793 120.603 119.950 -0.234 0.000 2.522 67 F HA 0.514 5.041 4.527 -0.000 0.000 0.324 67 F C 0.031 175.686 175.800 -0.241 0.000 1.077 67 F CA -1.349 56.539 58.000 -0.186 0.000 0.944 67 F CB 2.251 41.191 39.000 -0.099 0.000 1.175 67 F HN -0.306 nan 8.300 nan 0.000 0.468 68 T N 4.140 118.754 114.554 0.099 0.000 2.879 68 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 68 T C -0.680 174.181 174.700 0.268 0.000 0.993 68 T CA -0.420 61.789 62.100 0.181 0.000 0.975 68 T CB 1.674 70.591 68.868 0.080 0.000 0.981 68 T HN 0.492 nan 8.240 nan 0.000 0.439 69 I N 3.631 124.462 120.570 0.435 0.000 2.385 69 I HA 0.663 4.833 4.170 -0.000 0.000 0.294 69 I C -0.009 176.269 176.117 0.268 0.000 0.988 69 I CA 0.048 61.536 61.300 0.313 0.000 1.265 69 I CB 0.762 38.928 38.000 0.277 0.000 1.388 69 I HN 0.833 nan 8.210 nan 0.000 0.480 70 S N 6.975 122.848 115.700 0.288 0.000 2.671 70 S HA 0.761 5.231 4.470 -0.000 0.000 0.277 70 S C -1.016 173.778 174.600 0.323 0.000 1.165 70 S CA -1.044 57.315 58.200 0.265 0.000 0.822 70 S CB 2.127 65.457 63.200 0.217 0.000 1.150 70 S HN 0.850 nan 8.310 nan 0.000 0.479 71 R N -0.060 120.600 120.500 0.267 0.000 2.626 71 R HA 0.601 4.941 4.340 -0.000 0.000 0.274 71 R C -2.179 174.255 176.300 0.225 0.000 1.031 71 R CA -0.654 55.578 56.100 0.221 0.000 0.898 71 R CB 1.472 31.842 30.300 0.116 0.000 1.222 71 R HN 0.558 nan 8.270 nan 0.000 0.455 72 D N 1.975 122.525 120.400 0.250 0.000 2.396 72 D HA 0.109 4.749 4.640 -0.000 0.000 0.225 72 D C -0.164 176.181 176.300 0.074 0.000 1.121 72 D CA -0.268 53.841 54.000 0.182 0.000 0.853 72 D CB 1.317 42.272 40.800 0.258 0.000 1.043 72 D HN 0.506 nan 8.370 nan 0.000 0.500 73 D N 2.811 123.243 120.400 0.053 0.000 2.149 73 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 73 D C 1.758 178.058 176.300 -0.001 0.000 0.990 73 D CA 1.129 55.139 54.000 0.017 0.000 0.839 73 D CB 0.077 40.889 40.800 0.021 0.000 0.948 73 D HN 0.537 nan 8.370 nan 0.000 0.460 74 A N 0.633 123.463 122.820 0.015 0.000 1.929 74 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 74 A C 1.988 179.571 177.584 -0.003 0.000 1.176 74 A CA 0.901 52.942 52.037 0.006 0.000 0.628 74 A CB -0.263 18.747 19.000 0.016 0.000 0.816 74 A HN 0.126 nan 8.150 nan 0.000 0.444 75 R N -0.982 119.526 120.500 0.013 0.000 2.310 75 R HA 0.097 4.437 4.340 -0.000 0.000 0.202 75 R C 0.180 176.452 176.300 -0.047 0.000 0.933 75 R CA 0.321 56.423 56.100 0.003 0.000 1.054 75 R CB -0.276 30.055 30.300 0.052 0.000 0.985 75 R HN 0.500 nan 8.270 nan 0.000 0.489 76 N N 0.900 119.559 118.700 -0.070 0.000 2.714 76 N HA -0.157 4.583 4.740 -0.000 0.000 0.252 76 N C -1.525 173.886 175.510 -0.166 0.000 1.014 76 N CA 1.136 54.103 53.050 -0.139 0.000 0.735 76 N CB -0.569 37.803 38.487 -0.192 0.000 0.924 76 N HN 0.150 nan 8.380 nan 0.000 0.540 77 T N -0.818 113.639 114.554 -0.161 0.000 2.900 77 T HA 0.659 5.009 4.350 -0.000 0.000 0.295 77 T C -0.358 174.119 174.700 -0.371 0.000 1.044 77 T CA -0.582 61.349 62.100 -0.282 0.000 0.995 77 T CB 2.281 70.946 68.868 -0.339 0.000 1.072 77 T HN -0.069 nan 8.240 nan 0.000 0.473 78 V N 2.605 122.303 119.914 -0.360 0.000 2.628 78 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 78 V C -1.383 174.628 176.094 -0.139 0.000 1.045 78 V CA -0.865 61.331 62.300 -0.173 0.000 0.905 78 V CB 1.355 33.176 31.823 -0.004 0.000 0.997 78 V HN 0.831 nan 8.190 nan 0.000 0.436 79 Y N 3.541 124.041 120.300 0.334 0.000 2.524 79 Y HA 0.750 5.300 4.550 -0.000 0.000 0.344 79 Y C -0.416 175.589 175.900 0.175 0.000 1.012 79 Y CA -1.107 57.153 58.100 0.266 0.000 1.068 79 Y CB 1.839 40.358 38.460 0.098 0.000 1.249 79 Y HN 0.451 nan 8.280 nan 0.000 0.468 80 L N 2.726 123.903 121.223 -0.078 0.000 2.345 80 L HA 0.471 4.811 4.340 -0.000 0.000 0.274 80 L C -0.767 175.863 176.870 -0.400 0.000 0.999 80 L CA -0.646 53.914 54.840 -0.466 0.000 0.849 80 L CB 1.133 42.406 42.059 -1.311 0.000 1.220 80 L HN 0.685 nan 8.230 nan 0.000 0.422 81 Q N 4.197 123.856 119.800 -0.236 0.000 2.259 81 Q HA 0.787 5.127 4.340 -0.000 0.000 0.246 81 Q C -1.743 174.033 176.000 -0.373 0.000 0.920 81 Q CA 0.118 55.775 55.803 -0.243 0.000 0.895 81 Q CB 1.150 29.817 28.738 -0.119 0.000 1.220 81 Q HN 0.718 nan 8.270 nan 0.000 0.439 82 L N 2.997 124.252 121.223 0.054 0.000 2.705 82 L HA 0.411 4.751 4.340 -0.000 0.000 0.260 82 L C -1.136 175.763 176.870 0.048 0.000 0.921 82 L CA -0.616 54.269 54.840 0.074 0.000 0.948 82 L CB 2.181 44.263 42.059 0.039 0.000 1.427 82 L HN 0.622 nan 8.230 nan 0.000 0.432 83 K N 3.062 123.496 120.400 0.057 0.000 2.156 83 K HA 0.437 4.757 4.320 -0.000 0.000 0.254 83 K C -1.933 174.696 176.600 0.047 0.000 0.950 83 K CA -1.737 54.571 56.287 0.036 0.000 0.849 83 K CB 1.744 34.255 32.500 0.018 0.000 1.100 83 K HN 0.135 nan 8.250 nan 0.000 0.434 84 P HA -0.228 nan 4.420 nan 0.000 0.218 84 P C 0.188 177.516 177.300 0.047 0.000 1.146 84 P CA 1.354 64.477 63.100 0.037 0.000 0.813 84 P CB 0.158 31.873 31.700 0.025 0.000 0.778 85 E N -0.676 119.549 120.200 0.040 0.000 2.333 85 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 85 E C 0.957 177.597 176.600 0.066 0.000 1.007 85 E CA 0.726 57.149 56.400 0.039 0.000 0.845 85 E CB -0.608 29.104 29.700 0.020 0.000 0.766 85 E HN 0.389 nan 8.360 nan 0.000 0.507 86 D N 1.142 121.604 120.400 0.103 0.000 2.355 86 D HA -0.018 4.622 4.640 -0.000 0.000 0.218 86 D C 0.153 176.600 176.300 0.244 0.000 1.004 86 D CA 0.474 54.594 54.000 0.200 0.000 0.880 86 D CB 0.061 41.021 40.800 0.267 0.000 0.911 86 D HN -0.011 nan 8.370 nan 0.000 0.528 87 T N 1.440 116.086 114.554 0.153 0.000 2.867 87 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 87 T C 0.244 175.023 174.700 0.132 0.000 0.989 87 T CA 0.122 62.309 62.100 0.145 0.000 1.159 87 T CB 0.821 69.740 68.868 0.085 0.000 0.928 87 T HN 0.175 nan 8.240 nan 0.000 0.538 88 A N 3.112 126.035 122.820 0.171 0.000 2.452 88 A HA 0.563 4.883 4.320 -0.000 0.000 0.294 88 A C -1.268 176.380 177.584 0.107 0.000 1.010 88 A CA -0.812 51.263 52.037 0.064 0.000 0.613 88 A CB 0.688 19.615 19.000 -0.122 0.000 1.363 88 A HN 0.561 nan 8.150 nan 0.000 0.463 89 V N 1.186 121.102 119.914 0.003 0.000 2.407 89 V HA 0.468 4.588 4.120 -0.000 0.000 0.278 89 V C -0.986 175.009 176.094 -0.165 0.000 1.037 89 V CA -0.090 62.178 62.300 -0.054 0.000 0.900 89 V CB 0.643 32.381 31.823 -0.142 0.000 0.983 89 V HN 0.652 nan 8.190 nan 0.000 0.459 90 Y N 4.254 124.469 120.300 -0.142 0.000 2.361 90 Y HA 0.639 5.189 4.550 -0.000 0.000 0.332 90 Y C -0.341 175.578 175.900 0.031 0.000 1.101 90 Y CA -0.613 57.537 58.100 0.083 0.000 1.137 90 Y CB 1.361 39.910 38.460 0.149 0.000 1.207 90 Y HN 0.523 nan 8.280 nan 0.000 0.463 91 Y N 1.162 121.833 120.300 0.618 0.000 2.477 91 Y HA 0.556 5.106 4.550 -0.000 0.000 0.347 91 Y C 0.036 176.145 175.900 0.349 0.000 0.981 91 Y CA -1.398 56.988 58.100 0.477 0.000 1.033 91 Y CB 1.414 40.167 38.460 0.487 0.000 1.245 91 Y HN 0.756 nan 8.280 nan 0.000 0.455 92 c N 1.005 119.658 118.600 0.088 0.000 2.423 92 c HA 0.802 5.372 4.570 -0.000 0.000 0.378 92 c C -0.512 173.526 174.090 -0.087 0.000 1.244 92 c CA -0.683 55.448 56.329 -0.331 0.000 1.978 92 c CB 1.638 43.602 42.510 -0.910 0.000 2.252 92 c HN 0.925 nan 8.230 nan 0.000 0.526 93 N N -0.535 118.039 118.700 -0.210 0.000 2.431 93 N HA 0.604 5.344 4.740 -0.000 0.000 0.275 93 N C -2.205 173.140 175.510 -0.275 0.000 1.091 93 N CA -0.050 52.782 53.050 -0.363 0.000 0.922 93 N CB 2.400 40.606 38.487 -0.468 0.000 1.666 93 N HN 1.005 nan 8.380 nan 0.000 0.484 94 V N 2.360 122.069 119.914 -0.341 0.000 3.178 94 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 94 V C -1.725 174.170 176.094 -0.331 0.000 1.262 94 V CA -0.750 61.353 62.300 -0.327 0.000 1.030 94 V CB 2.328 33.846 31.823 -0.508 0.000 1.074 94 V HN 0.814 nan 8.190 nan 0.000 0.438 95 N N 3.121 121.639 118.700 -0.305 0.000 2.483 95 N HA 0.536 5.276 4.740 -0.000 0.000 0.267 95 N C -1.612 173.698 175.510 -0.333 0.000 0.998 95 N CA -0.095 52.817 53.050 -0.229 0.000 0.918 95 N CB 1.852 40.249 38.487 -0.150 0.000 1.215 95 N HN 0.485 nan 8.380 nan 0.000 0.500 96 V N 3.304 123.040 119.914 -0.298 0.000 2.383 96 V HA 0.445 4.565 4.120 -0.000 0.000 0.264 96 V C 1.198 177.232 176.094 -0.101 0.000 1.001 96 V CA 0.091 62.141 62.300 -0.418 0.000 0.828 96 V CB 0.360 31.724 31.823 -0.766 0.000 1.069 96 V HN 0.946 nan 8.190 nan 0.000 0.451 97 G N 4.133 112.856 108.800 -0.128 0.000 5.155 97 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.239 97 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.239 97 G C -0.012 174.620 174.900 -0.447 0.000 1.409 97 G CA 0.773 45.725 45.100 -0.246 0.000 0.927 97 G HN 0.478 nan 8.290 nan 0.000 0.710 102 Y N 1.595 121.682 120.300 -0.356 0.000 2.446 102 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 102 Y C -0.674 174.973 175.900 -0.422 0.000 0.984 102 Y CA -0.556 57.384 58.100 -0.266 0.000 1.058 102 Y CB 1.430 39.768 38.460 -0.203 0.000 1.220 102 Y HN 0.397 nan 8.280 nan 0.000 0.455 103 W N 0.474 121.801 121.300 0.045 0.000 2.706 103 W HA 0.690 5.350 4.660 -0.000 0.000 0.346 103 W C 0.352 176.924 176.519 0.087 0.000 1.071 103 W CA -0.943 56.409 57.345 0.012 0.000 1.206 103 W CB 1.388 30.789 29.460 -0.098 0.000 1.413 103 W HN 0.683 nan 8.180 nan 0.000 0.542 104 G N 0.710 109.743 108.800 0.389 0.000 2.563 104 G HA2 0.190 4.150 3.960 -0.000 0.000 0.283 104 G HA3 0.190 4.150 3.960 -0.000 0.000 0.283 104 G C 0.588 175.714 174.900 0.378 0.000 1.309 104 G CA -0.349 44.929 45.100 0.297 0.000 1.022 104 G HN 0.516 nan 8.290 nan 0.000 0.501 105 Q N -0.387 119.572 119.800 0.265 0.000 2.389 105 Q HA 0.242 4.582 4.340 -0.000 0.000 0.204 105 Q C 0.832 176.972 176.000 0.233 0.000 0.944 105 Q CA 1.087 57.038 55.803 0.245 0.000 0.908 105 Q CB -0.344 28.480 28.738 0.144 0.000 1.002 105 Q HN 1.843 nan 8.270 nan 0.000 0.493 106 G N 0.377 109.250 108.800 0.122 0.000 2.719 106 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 106 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 106 G C -1.060 173.789 174.900 -0.086 0.000 1.201 106 G CA -0.117 44.827 45.100 -0.260 0.000 0.768 106 G HN 0.370 nan 8.290 nan 0.000 0.629 107 T N 0.173 114.701 114.554 -0.043 0.000 2.861 107 T HA 0.581 4.931 4.350 -0.000 0.000 0.287 107 T C 0.037 174.760 174.700 0.038 0.000 1.003 107 T CA -0.233 61.882 62.100 0.026 0.000 0.977 107 T CB 1.621 70.532 68.868 0.072 0.000 0.996 107 T HN 0.986 nan 8.240 nan 0.000 0.448 108 Q N 3.538 123.355 119.800 0.028 0.000 2.295 108 Q HA 0.471 4.811 4.340 -0.000 0.000 0.259 108 Q C -1.208 174.821 176.000 0.048 0.000 0.976 108 Q CA -0.147 55.685 55.803 0.049 0.000 0.923 108 Q CB 0.567 29.323 28.738 0.031 0.000 1.185 108 Q HN 0.507 nan 8.270 nan 0.000 0.410 109 V N 4.889 124.862 119.914 0.099 0.000 2.347 109 V HA 0.446 4.566 4.120 -0.000 0.000 0.280 109 V C -0.417 175.721 176.094 0.074 0.000 1.021 109 V CA -0.596 61.725 62.300 0.036 0.000 0.847 109 V CB 1.702 33.495 31.823 -0.050 0.000 0.990 109 V HN 0.869 nan 8.190 nan 0.000 0.444 110 T N 4.569 119.143 114.554 0.032 0.000 2.791 110 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 110 T C -0.214 174.500 174.700 0.024 0.000 0.999 110 T CA -0.375 61.748 62.100 0.038 0.000 0.952 110 T CB 1.406 70.290 68.868 0.027 0.000 0.938 110 T HN 0.300 nan 8.240 nan 0.000 0.444 111 V N 3.532 123.468 119.914 0.037 0.000 2.288 111 V HA 0.560 4.680 4.120 -0.000 0.000 0.266 111 V C 0.372 176.480 176.094 0.022 0.000 1.048 111 V CA -0.282 62.034 62.300 0.026 0.000 0.842 111 V CB 0.439 32.286 31.823 0.040 0.000 1.064 111 V HN 0.914 nan 8.190 nan 0.000 0.472 112 S N 0.000 115.708 115.700 0.013 0.000 2.498 112 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 112 S CA 0.000 58.207 58.200 0.011 0.000 1.107 112 S CB 0.000 63.207 63.200 0.011 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517